1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea

C28H31N5OS — CID 3679475

About 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea

1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 3679475) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• PubChem CID: 3679475
• Molecular Formula: C28H31N5OS
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• SMILES: CCNC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc(C)cc1
• InChI: InChI=1S/C28H31N5OS/c1-4-29-27(34)30-25(18-22-10-6-5-7-11-22)26-31-32-28(33(26)24-15-13-20(2)14-16-24)35-19-23-12-8-9-21(3)17-23/h5-17,25H,4,18-19H2,1-3H3,(H2,29,30,34)
• InChIKey: QCCFWKVSIGBFMJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The IUPAC name of 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 3679475) is 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

What is the SMILES notation for 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is CCNC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc(C)cc1.

What is the InChIKey of 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The InChIKey is QCCFWKVSIGBFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-4-29-27(34)30-25(18-22-10-6-5-7-11-22)26-31-32-28(33(26)24-15-13-20(2)14-16-24)35-19-23-12-8-9-21(3)17-23/h5-17,25H,4,18-19H2,1-3H3,(H2,29,30,34).

What are the key properties of 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 485.66 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 3679475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).